MMsINC Database Search


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MMsINC code: MMs01150407

Type: Neutral
Formula: C₂₄H₃₂N₄O₃

SMILES:

O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)CCCC)Cc1ccccc1OC

InChI:

InChI=1/C24H32N4O3/c1-3-4-9-23(29)28-11-10-20-19(17-28)24(27-12-14-31-15-13-27)26-22(25-20)16-18-7-5-6-8-21(18)30-2/h5-8H,3-4,9-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.907 kcal/mol

Physical Properties
Molecular Weight: 424.545 g/mol	logS: -4.11952	SlogP: 3.25384	Reactive groups: 0

Topological Properties
Globularity: 0.0638445	Sterimol/B1: 3.62636	Sterimol/B2: 3.87786	Sterimol/B3: 5.64888
Sterimol/B4: 8.26302	Sterimol/L: 19.1877

Surface and Volume Properties
Accessible surface: 734.609	Positive charged surface: 591.316	Negative charged surface: 143.292	Volume: 425.75
Hydrophobic surface: 643.197	Hydrophilic surface: 91.412

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.